USER MOD reduce.3.24.130724 H: found=0, std=0, add=163, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 165 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 13 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 16 SER OG : rot -91:sc= 1.27 USER MOD Single : A 17 GLN : amide:sc= 0.978 K(o=0.98,f=-6.3!) USER MOD Single : A 20 TYR OH : rot 180:sc= 0 USER MOD Single : A 23 LYS NZ :NH3+ 174:sc= 1.23 (180deg=1.2) USER MOD Single : A 26 LYS NZ :NH3+ -166:sc= 1.24 (180deg=1.17) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 26 N GLU A 3 6.240 1.847 3.280 1.00 0.00 N ATOM 27 CA GLU A 3 6.014 2.798 2.184 1.00 0.00 C ATOM 28 C GLU A 3 5.950 2.102 0.810 1.00 0.00 C ATOM 29 O GLU A 3 6.547 1.041 0.621 1.00 0.00 O ATOM 30 CB GLU A 3 7.075 3.913 2.238 1.00 0.00 C ATOM 31 CG GLU A 3 8.510 3.502 1.840 1.00 0.00 C ATOM 32 CD GLU A 3 8.865 3.749 0.363 1.00 0.00 C ATOM 33 OE1 GLU A 3 8.403 4.756 -0.215 1.00 0.00 O ATOM 34 OE2 GLU A 3 9.690 3.001 -0.210 1.00 0.00 O ATOM 0 HA GLU A 3 5.034 3.257 2.318 1.00 0.00 H new ATOM 0 HB2 GLU A 3 6.755 4.723 1.583 1.00 0.00 H new ATOM 0 HB3 GLU A 3 7.101 4.314 3.251 1.00 0.00 H new ATOM 0 HG2 GLU A 3 9.216 4.048 2.465 1.00 0.00 H new ATOM 0 HG3 GLU A 3 8.644 2.443 2.059 1.00 0.00 H new ATOM 41 N CYS A 4 5.229 2.691 -0.151 1.00 0.00 N ATOM 42 CA CYS A 4 5.118 2.142 -1.504 1.00 0.00 C ATOM 43 C CYS A 4 6.474 2.173 -2.221 1.00 0.00 C ATOM 44 O CYS A 4 6.878 3.214 -2.741 1.00 0.00 O ATOM 45 CB CYS A 4 4.052 2.882 -2.315 1.00 0.00 C ATOM 46 SG CYS A 4 2.397 2.898 -1.594 1.00 0.00 S ATOM 0 H CYS A 4 4.709 3.557 -0.012 1.00 0.00 H new ATOM 0 HA CYS A 4 4.806 1.101 -1.417 1.00 0.00 H new ATOM 0 HB2 CYS A 4 4.378 3.913 -2.455 1.00 0.00 H new ATOM 0 HB3 CYS A 4 3.994 2.429 -3.304 1.00 0.00 H new ATOM 51 N VAL A 5 7.151 1.020 -2.268 1.00 0.00 N ATOM 52 CA VAL A 5 8.529 0.787 -2.714 1.00 0.00 C ATOM 53 C VAL A 5 8.697 1.255 -4.160 1.00 0.00 C ATOM 54 O VAL A 5 8.423 0.524 -5.110 1.00 0.00 O ATOM 55 CB VAL A 5 8.925 -0.695 -2.532 1.00 0.00 C ATOM 56 CG1 VAL A 5 10.405 -0.914 -2.884 1.00 0.00 C ATOM 57 CG2 VAL A 5 8.716 -1.163 -1.083 1.00 0.00 C ATOM 0 H VAL A 5 6.710 0.150 -1.969 1.00 0.00 H new ATOM 0 HA VAL A 5 9.208 1.373 -2.094 1.00 0.00 H new ATOM 0 HB VAL A 5 8.285 -1.270 -3.201 1.00 0.00 H new ATOM 0 HG11 VAL A 5 10.660 -1.965 -2.748 1.00 0.00 H new ATOM 0 HG12 VAL A 5 10.578 -0.630 -3.922 1.00 0.00 H new ATOM 0 HG13 VAL A 5 11.028 -0.302 -2.232 1.00 0.00 H new ATOM 0 HG21 VAL A 5 9.005 -2.210 -0.994 1.00 0.00 H new ATOM 0 HG22 VAL A 5 9.328 -0.559 -0.414 1.00 0.00 H new ATOM 0 HG23 VAL A 5 7.666 -1.052 -0.813 1.00 0.00 H new ATOM 67 N ARG A 6 9.056 2.533 -4.311 1.00 0.00 N ATOM 68 CA ARG A 6 8.979 3.327 -5.547 1.00 0.00 C ATOM 69 C ARG A 6 7.679 3.032 -6.320 1.00 0.00 C ATOM 70 O ARG A 6 7.686 2.786 -7.527 1.00 0.00 O ATOM 71 CB ARG A 6 10.283 3.178 -6.356 1.00 0.00 C ATOM 72 CG ARG A 6 11.592 3.357 -5.549 1.00 0.00 C ATOM 73 CD ARG A 6 11.940 4.778 -5.045 1.00 0.00 C ATOM 74 NE ARG A 6 10.926 5.418 -4.179 1.00 0.00 N ATOM 75 CZ ARG A 6 10.452 5.027 -3.000 1.00 0.00 C ATOM 76 NH1 ARG A 6 10.916 3.982 -2.359 1.00 0.00 N ATOM 77 NH2 ARG A 6 9.441 5.666 -2.471 1.00 0.00 N ATOM 0 H ARG A 6 9.430 3.075 -3.532 1.00 0.00 H new ATOM 0 HA ARG A 6 8.909 4.388 -5.308 1.00 0.00 H new ATOM 0 HB2 ARG A 6 10.293 2.190 -6.817 1.00 0.00 H new ATOM 0 HB3 ARG A 6 10.273 3.908 -7.166 1.00 0.00 H new ATOM 0 HG2 ARG A 6 11.545 2.697 -4.683 1.00 0.00 H new ATOM 0 HG3 ARG A 6 12.418 3.010 -6.170 1.00 0.00 H new ATOM 0 HD2 ARG A 6 12.881 4.729 -4.496 1.00 0.00 H new ATOM 0 HD3 ARG A 6 12.109 5.419 -5.910 1.00 0.00 H new ATOM 0 HE ARG A 6 10.532 6.287 -4.539 1.00 0.00 H new ATOM 0 HH11 ARG A 6 11.673 3.430 -2.763 1.00 0.00 H new ATOM 0 HH12 ARG A 6 10.520 3.720 -1.456 1.00 0.00 H new ATOM 0 HH21 ARG A 6 9.024 6.456 -2.963 1.00 0.00 H new ATOM 0 HH22 ARG A 6 9.070 5.374 -1.567 1.00 0.00 H new ATOM 91 N GLY A 7 6.565 3.025 -5.580 1.00 0.00 N ATOM 92 CA GLY A 7 5.200 2.779 -6.050 1.00 0.00 C ATOM 93 C GLY A 7 4.715 1.327 -5.937 1.00 0.00 C ATOM 94 O GLY A 7 3.523 1.091 -6.123 1.00 0.00 O ATOM 0 H GLY A 7 6.596 3.202 -4.576 1.00 0.00 H new ATOM 0 HA2 GLY A 7 4.519 3.416 -5.485 1.00 0.00 H new ATOM 0 HA3 GLY A 7 5.133 3.086 -7.094 1.00 0.00 H new ATOM 98 N ARG A 8 5.591 0.353 -5.642 1.00 0.00 N ATOM 99 CA ARG A 8 5.252 -1.075 -5.587 1.00 0.00 C ATOM 100 C ARG A 8 4.960 -1.527 -4.150 1.00 0.00 C ATOM 101 O ARG A 8 5.336 -0.860 -3.189 1.00 0.00 O ATOM 102 CB ARG A 8 6.401 -1.898 -6.200 1.00 0.00 C ATOM 103 CG ARG A 8 6.583 -1.755 -7.723 1.00 0.00 C ATOM 104 CD ARG A 8 7.200 -0.428 -8.199 1.00 0.00 C ATOM 105 NE ARG A 8 7.517 -0.488 -9.638 1.00 0.00 N ATOM 106 CZ ARG A 8 7.881 0.513 -10.431 1.00 0.00 C ATOM 107 NH1 ARG A 8 8.023 1.747 -10.010 1.00 0.00 N ATOM 108 NH2 ARG A 8 8.116 0.282 -11.702 1.00 0.00 N ATOM 0 H ARG A 8 6.571 0.541 -5.432 1.00 0.00 H new ATOM 0 HA ARG A 8 4.343 -1.241 -6.166 1.00 0.00 H new ATOM 0 HB2 ARG A 8 7.332 -1.609 -5.712 1.00 0.00 H new ATOM 0 HB3 ARG A 8 6.234 -2.950 -5.969 1.00 0.00 H new ATOM 0 HG2 ARG A 8 7.212 -2.573 -8.074 1.00 0.00 H new ATOM 0 HG3 ARG A 8 5.610 -1.874 -8.200 1.00 0.00 H new ATOM 0 HD2 ARG A 8 6.506 0.391 -8.008 1.00 0.00 H new ATOM 0 HD3 ARG A 8 8.106 -0.217 -7.630 1.00 0.00 H new ATOM 0 HE ARG A 8 7.449 -1.407 -10.076 1.00 0.00 H new ATOM 0 HH11 ARG A 8 7.851 1.975 -9.031 1.00 0.00 H new ATOM 0 HH12 ARG A 8 8.305 2.479 -10.662 1.00 0.00 H new ATOM 0 HH21 ARG A 8 8.019 -0.662 -12.075 1.00 0.00 H new ATOM 0 HH22 ARG A 8 8.396 1.047 -12.316 1.00 0.00 H new ATOM 122 N CYS A 9 4.325 -2.692 -4.004 1.00 0.00 N ATOM 123 CA CYS A 9 4.021 -3.327 -2.724 1.00 0.00 C ATOM 124 C CYS A 9 4.140 -4.862 -2.839 1.00 0.00 C ATOM 125 O CYS A 9 4.125 -5.380 -3.957 1.00 0.00 O ATOM 126 CB CYS A 9 2.606 -2.915 -2.293 1.00 0.00 C ATOM 127 SG CYS A 9 2.454 -1.190 -1.771 1.00 0.00 S ATOM 0 H CYS A 9 3.998 -3.236 -4.802 1.00 0.00 H new ATOM 0 HA CYS A 9 4.737 -2.999 -1.970 1.00 0.00 H new ATOM 0 HB2 CYS A 9 1.921 -3.092 -3.122 1.00 0.00 H new ATOM 0 HB3 CYS A 9 2.287 -3.559 -1.473 1.00 0.00 H new ATOM 132 N PRO A 10 4.248 -5.591 -1.709 1.00 0.00 N ATOM 133 CA PRO A 10 4.262 -7.055 -1.675 1.00 0.00 C ATOM 134 C PRO A 10 3.064 -7.725 -2.364 1.00 0.00 C ATOM 135 O PRO A 10 1.977 -7.153 -2.461 1.00 0.00 O ATOM 136 CB PRO A 10 4.304 -7.431 -0.189 1.00 0.00 C ATOM 137 CG PRO A 10 4.964 -6.224 0.471 1.00 0.00 C ATOM 138 CD PRO A 10 4.469 -5.053 -0.374 1.00 0.00 C ATOM 0 HA PRO A 10 5.124 -7.415 -2.237 1.00 0.00 H new ATOM 0 HB2 PRO A 10 3.304 -7.607 0.208 1.00 0.00 H new ATOM 0 HB3 PRO A 10 4.878 -8.342 -0.023 1.00 0.00 H new ATOM 0 HG2 PRO A 10 4.666 -6.122 1.515 1.00 0.00 H new ATOM 0 HG3 PRO A 10 6.051 -6.301 0.456 1.00 0.00 H new ATOM 0 HD2 PRO A 10 3.549 -4.636 0.037 1.00 0.00 H new ATOM 0 HD3 PRO A 10 5.203 -4.248 -0.394 1.00 0.00 H new ATOM 146 N SER A 11 3.258 -8.983 -2.772 1.00 0.00 N ATOM 147 CA SER A 11 2.311 -9.830 -3.502 1.00 0.00 C ATOM 148 C SER A 11 0.918 -9.877 -2.862 1.00 0.00 C ATOM 149 O SER A 11 0.707 -10.564 -1.865 1.00 0.00 O ATOM 150 CB SER A 11 2.886 -11.247 -3.628 1.00 0.00 C ATOM 151 OG SER A 11 4.179 -11.191 -4.202 1.00 0.00 O ATOM 0 H SER A 11 4.137 -9.467 -2.589 1.00 0.00 H new ATOM 0 HA SER A 11 2.178 -9.385 -4.488 1.00 0.00 H new ATOM 0 HB2 SER A 11 2.934 -11.718 -2.646 1.00 0.00 H new ATOM 0 HB3 SER A 11 2.231 -11.862 -4.245 1.00 0.00 H new ATOM 0 HG SER A 11 4.542 -12.098 -4.279 1.00 0.00 H new ATOM 157 N GLY A 12 -0.037 -9.140 -3.444 1.00 0.00 N ATOM 158 CA GLY A 12 -1.430 -9.083 -2.993 1.00 0.00 C ATOM 159 C GLY A 12 -1.757 -7.913 -2.059 1.00 0.00 C ATOM 160 O GLY A 12 -2.916 -7.784 -1.655 1.00 0.00 O ATOM 0 H GLY A 12 0.143 -8.554 -4.259 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -2.078 -9.023 -3.868 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -1.670 -10.015 -2.482 1.00 0.00 H new ATOM 164 N MET A 13 -0.780 -7.064 -1.712 1.00 0.00 N ATOM 165 CA MET A 13 -1.028 -5.765 -1.083 1.00 0.00 C ATOM 166 C MET A 13 -1.359 -4.687 -2.126 1.00 0.00 C ATOM 167 O MET A 13 -1.099 -4.842 -3.318 1.00 0.00 O ATOM 168 CB MET A 13 0.191 -5.317 -0.264 1.00 0.00 C ATOM 169 CG MET A 13 0.544 -6.276 0.872 1.00 0.00 C ATOM 170 SD MET A 13 1.676 -5.552 2.085 1.00 0.00 S ATOM 171 CE MET A 13 1.882 -6.972 3.190 1.00 0.00 C ATOM 0 H MET A 13 0.209 -7.263 -1.862 1.00 0.00 H new ATOM 0 HA MET A 13 -1.887 -5.887 -0.423 1.00 0.00 H new ATOM 0 HB2 MET A 13 1.050 -5.220 -0.928 1.00 0.00 H new ATOM 0 HB3 MET A 13 -0.003 -4.328 0.152 1.00 0.00 H new ATOM 0 HG2 MET A 13 -0.371 -6.585 1.377 1.00 0.00 H new ATOM 0 HG3 MET A 13 0.996 -7.175 0.453 1.00 0.00 H new ATOM 0 HE1 MET A 13 2.555 -6.705 4.004 1.00 0.00 H new ATOM 0 HE2 MET A 13 0.913 -7.258 3.599 1.00 0.00 H new ATOM 0 HE3 MET A 13 2.302 -7.809 2.632 1.00 0.00 H new ATOM 181 N CYS A 14 -1.869 -3.557 -1.638 1.00 0.00 N ATOM 182 CA CYS A 14 -2.136 -2.346 -2.408 1.00 0.00 C ATOM 183 C CYS A 14 -1.307 -1.180 -1.868 1.00 0.00 C ATOM 184 O CYS A 14 -1.205 -1.011 -0.651 1.00 0.00 O ATOM 185 CB CYS A 14 -3.620 -1.999 -2.283 1.00 0.00 C ATOM 186 SG CYS A 14 -4.762 -3.044 -3.225 1.00 0.00 S ATOM 0 H CYS A 14 -2.117 -3.458 -0.654 1.00 0.00 H new ATOM 0 HA CYS A 14 -1.870 -2.519 -3.451 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -3.897 -2.050 -1.230 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -3.759 -0.965 -2.600 1.00 0.00 H new ATOM 191 N CYS A 15 -0.780 -0.348 -2.773 1.00 0.00 N ATOM 192 CA CYS A 15 -0.278 0.982 -2.440 1.00 0.00 C ATOM 193 C CYS A 15 -1.463 1.916 -2.164 1.00 0.00 C ATOM 194 O CYS A 15 -2.211 2.260 -3.077 1.00 0.00 O ATOM 195 CB CYS A 15 0.589 1.537 -3.576 1.00 0.00 C ATOM 196 SG CYS A 15 1.208 3.201 -3.213 1.00 0.00 S ATOM 0 H CYS A 15 -0.691 -0.583 -3.761 1.00 0.00 H new ATOM 0 HA CYS A 15 0.345 0.914 -1.548 1.00 0.00 H new ATOM 0 HB2 CYS A 15 1.431 0.867 -3.748 1.00 0.00 H new ATOM 0 HB3 CYS A 15 0.007 1.561 -4.497 1.00 0.00 H new ATOM 201 N SER A 16 -1.654 2.293 -0.898 1.00 0.00 N ATOM 202 CA SER A 16 -2.703 3.233 -0.501 1.00 0.00 C ATOM 203 C SER A 16 -2.365 4.688 -0.849 1.00 0.00 C ATOM 204 O SER A 16 -1.200 5.073 -0.969 1.00 0.00 O ATOM 205 CB SER A 16 -2.985 3.103 0.995 1.00 0.00 C ATOM 206 OG SER A 16 -1.874 3.518 1.768 1.00 0.00 O ATOM 0 H SER A 16 -1.086 1.956 -0.121 1.00 0.00 H new ATOM 0 HA SER A 16 -3.595 2.971 -1.071 1.00 0.00 H new ATOM 0 HB2 SER A 16 -3.856 3.703 1.256 1.00 0.00 H new ATOM 0 HB3 SER A 16 -3.229 2.067 1.232 1.00 0.00 H new ATOM 0 HG SER A 16 -1.293 2.749 1.945 1.00 0.00 H new ATOM 212 N GLN A 17 -3.403 5.533 -0.896 1.00 0.00 N ATOM 213 CA GLN A 17 -3.326 6.981 -1.119 1.00 0.00 C ATOM 214 C GLN A 17 -2.461 7.727 -0.087 1.00 0.00 C ATOM 215 O GLN A 17 -2.032 8.850 -0.339 1.00 0.00 O ATOM 216 CB GLN A 17 -4.751 7.573 -1.168 1.00 0.00 C ATOM 217 CG GLN A 17 -5.557 7.489 0.142 1.00 0.00 C ATOM 218 CD GLN A 17 -6.397 6.223 0.245 1.00 0.00 C ATOM 219 OE1 GLN A 17 -5.910 5.105 0.150 1.00 0.00 O ATOM 220 NE2 GLN A 17 -7.691 6.355 0.448 1.00 0.00 N ATOM 0 H GLN A 17 -4.363 5.210 -0.774 1.00 0.00 H new ATOM 0 HA GLN A 17 -2.825 7.125 -2.076 1.00 0.00 H new ATOM 0 HB2 GLN A 17 -4.679 8.620 -1.462 1.00 0.00 H new ATOM 0 HB3 GLN A 17 -5.310 7.060 -1.950 1.00 0.00 H new ATOM 0 HG2 GLN A 17 -4.871 7.533 0.988 1.00 0.00 H new ATOM 0 HG3 GLN A 17 -6.210 8.359 0.216 1.00 0.00 H new ATOM 0 HE21 GLN A 17 -8.102 7.285 0.528 1.00 0.00 H new ATOM 0 HE22 GLN A 17 -8.282 5.527 0.525 1.00 0.00 H new ATOM 255 N GLY A 19 0.521 6.671 0.729 1.00 0.00 N ATOM 256 CA GLY A 19 1.899 6.341 0.356 1.00 0.00 C ATOM 257 C GLY A 19 2.419 5.039 0.976 1.00 0.00 C ATOM 258 O GLY A 19 3.625 4.795 0.942 1.00 0.00 O ATOM 0 HA2 GLY A 19 1.962 6.265 -0.729 1.00 0.00 H new ATOM 0 HA3 GLY A 19 2.552 7.160 0.657 1.00 0.00 H new ATOM 262 N TYR A 20 1.531 4.201 1.533 1.00 0.00 N ATOM 263 CA TYR A 20 1.894 2.985 2.268 1.00 0.00 C ATOM 264 C TYR A 20 1.156 1.749 1.754 1.00 0.00 C ATOM 265 O TYR A 20 -0.017 1.827 1.373 1.00 0.00 O ATOM 266 CB TYR A 20 1.624 3.186 3.767 1.00 0.00 C ATOM 267 CG TYR A 20 2.593 4.144 4.433 1.00 0.00 C ATOM 268 CD1 TYR A 20 3.814 3.663 4.937 1.00 0.00 C ATOM 269 CD2 TYR A 20 2.297 5.517 4.511 1.00 0.00 C ATOM 270 CE1 TYR A 20 4.751 4.548 5.499 1.00 0.00 C ATOM 271 CE2 TYR A 20 3.229 6.414 5.065 1.00 0.00 C ATOM 272 CZ TYR A 20 4.464 5.929 5.555 1.00 0.00 C ATOM 273 OH TYR A 20 5.379 6.783 6.084 1.00 0.00 O ATOM 0 H TYR A 20 0.524 4.354 1.483 1.00 0.00 H new ATOM 0 HA TYR A 20 2.957 2.807 2.106 1.00 0.00 H new ATOM 0 HB2 TYR A 20 0.608 3.559 3.898 1.00 0.00 H new ATOM 0 HB3 TYR A 20 1.676 2.221 4.270 1.00 0.00 H new ATOM 0 HD1 TYR A 20 4.034 2.607 4.892 1.00 0.00 H new ATOM 0 HD2 TYR A 20 1.350 5.884 4.144 1.00 0.00 H new ATOM 0 HE1 TYR A 20 5.687 4.173 5.886 1.00 0.00 H new ATOM 0 HE2 TYR A 20 3.002 7.469 5.116 1.00 0.00 H new ATOM 0 HH TYR A 20 5.031 7.698 6.048 1.00 0.00 H new ATOM 283 N CYS A 21 1.841 0.607 1.801 1.00 0.00 N ATOM 284 CA CYS A 21 1.333 -0.710 1.440 1.00 0.00 C ATOM 285 C CYS A 21 0.426 -1.308 2.524 1.00 0.00 C ATOM 286 O CYS A 21 0.630 -1.063 3.716 1.00 0.00 O ATOM 287 CB CYS A 21 2.532 -1.637 1.215 1.00 0.00 C ATOM 288 SG CYS A 21 3.635 -1.106 -0.116 1.00 0.00 S ATOM 0 H CYS A 21 2.813 0.577 2.108 1.00 0.00 H new ATOM 0 HA CYS A 21 0.729 -0.609 0.538 1.00 0.00 H new ATOM 0 HB2 CYS A 21 3.104 -1.706 2.141 1.00 0.00 H new ATOM 0 HB3 CYS A 21 2.166 -2.639 0.991 1.00 0.00 H new ATOM 293 N GLY A 22 -0.519 -2.162 2.118 1.00 0.00 N ATOM 294 CA GLY A 22 -1.303 -2.996 3.030 1.00 0.00 C ATOM 295 C GLY A 22 -2.472 -3.714 2.350 1.00 0.00 C ATOM 296 O GLY A 22 -2.547 -3.764 1.119 1.00 0.00 O ATOM 0 H GLY A 22 -0.762 -2.294 1.136 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -0.647 -3.738 3.486 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -1.689 -2.374 3.837 1.00 0.00 H new ATOM 300 N LYS A 23 -3.376 -4.277 3.164 1.00 0.00 N ATOM 301 CA LYS A 23 -4.577 -5.020 2.740 1.00 0.00 C ATOM 302 C LYS A 23 -5.833 -4.567 3.494 1.00 0.00 C ATOM 303 O LYS A 23 -5.737 -3.833 4.477 1.00 0.00 O ATOM 304 CB LYS A 23 -4.342 -6.534 2.904 1.00 0.00 C ATOM 305 CG LYS A 23 -3.250 -7.010 1.937 1.00 0.00 C ATOM 306 CD LYS A 23 -3.235 -8.521 1.669 1.00 0.00 C ATOM 307 CE LYS A 23 -4.543 -9.076 1.081 1.00 0.00 C ATOM 308 NZ LYS A 23 -5.080 -8.246 -0.021 1.00 0.00 N ATOM 0 H LYS A 23 -3.289 -4.226 4.179 1.00 0.00 H new ATOM 0 HA LYS A 23 -4.753 -4.802 1.687 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -4.050 -6.755 3.931 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -5.268 -7.076 2.713 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -3.374 -6.489 0.988 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -2.279 -6.717 2.337 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -2.418 -8.748 0.984 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -3.022 -9.041 2.603 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -4.370 -10.088 0.715 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -5.289 -9.147 1.872 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -5.903 -8.721 -0.444 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -5.369 -7.319 0.352 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -4.346 -8.114 -0.746 1.00 0.00 H new ATOM 322 N GLY A 24 -7.008 -5.009 3.034 1.00 0.00 N ATOM 323 CA GLY A 24 -8.299 -4.652 3.621 1.00 0.00 C ATOM 324 C GLY A 24 -8.715 -3.192 3.358 1.00 0.00 C ATOM 325 O GLY A 24 -7.993 -2.452 2.681 1.00 0.00 O ATOM 0 H GLY A 24 -7.088 -5.634 2.232 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -9.066 -5.317 3.223 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -8.258 -4.821 4.697 1.00 0.00 H new ATOM 329 N PRO A 25 -9.881 -2.750 3.872 1.00 0.00 N ATOM 330 CA PRO A 25 -10.469 -1.434 3.591 1.00 0.00 C ATOM 331 C PRO A 25 -9.547 -0.224 3.793 1.00 0.00 C ATOM 332 O PRO A 25 -9.681 0.772 3.087 1.00 0.00 O ATOM 333 CB PRO A 25 -11.705 -1.342 4.492 1.00 0.00 C ATOM 334 CG PRO A 25 -12.138 -2.799 4.628 1.00 0.00 C ATOM 335 CD PRO A 25 -10.807 -3.549 4.667 1.00 0.00 C ATOM 0 HA PRO A 25 -10.696 -1.378 2.526 1.00 0.00 H new ATOM 0 HB2 PRO A 25 -11.468 -0.899 5.459 1.00 0.00 H new ATOM 0 HB3 PRO A 25 -12.487 -0.729 4.044 1.00 0.00 H new ATOM 0 HG2 PRO A 25 -12.721 -2.964 5.534 1.00 0.00 H new ATOM 0 HG3 PRO A 25 -12.756 -3.117 3.788 1.00 0.00 H new ATOM 0 HD2 PRO A 25 -10.450 -3.660 5.691 1.00 0.00 H new ATOM 0 HD3 PRO A 25 -10.911 -4.553 4.256 1.00 0.00 H new ATOM 343 N LYS A 26 -8.578 -0.311 4.716 1.00 0.00 N ATOM 344 CA LYS A 26 -7.589 0.741 4.973 1.00 0.00 C ATOM 345 C LYS A 26 -6.503 0.892 3.899 1.00 0.00 C ATOM 346 O LYS A 26 -5.749 1.859 4.006 1.00 0.00 O ATOM 347 CB LYS A 26 -6.952 0.526 6.360 1.00 0.00 C ATOM 348 CG LYS A 26 -7.725 1.226 7.488 1.00 0.00 C ATOM 349 CD LYS A 26 -7.758 2.767 7.425 1.00 0.00 C ATOM 350 CE LYS A 26 -6.369 3.426 7.400 1.00 0.00 C ATOM 351 NZ LYS A 26 -5.889 3.727 6.027 1.00 0.00 N ATOM 0 H LYS A 26 -8.459 -1.129 5.314 1.00 0.00 H new ATOM 0 HA LYS A 26 -8.142 1.680 4.942 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -6.902 -0.543 6.569 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -5.927 0.896 6.345 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -8.751 0.859 7.481 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -7.287 0.930 8.441 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -8.308 3.071 6.535 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -8.311 3.143 8.286 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -6.402 4.350 7.977 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -5.653 2.768 7.892 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -4.872 3.944 6.054 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -6.051 2.902 5.414 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -6.408 4.546 5.650 1.00 0.00 H new ATOM 365 N TYR A 27 -6.409 -0.008 2.911 1.00 0.00 N ATOM 366 CA TYR A 27 -5.381 0.049 1.860 1.00 0.00 C ATOM 367 C TYR A 27 -5.829 -0.477 0.485 1.00 0.00 C ATOM 368 O TYR A 27 -5.407 0.064 -0.533 1.00 0.00 O ATOM 369 CB TYR A 27 -4.160 -0.780 2.285 1.00 0.00 C ATOM 370 CG TYR A 27 -3.474 -0.387 3.583 1.00 0.00 C ATOM 371 CD1 TYR A 27 -3.890 -0.939 4.812 1.00 0.00 C ATOM 372 CD2 TYR A 27 -2.361 0.471 3.552 1.00 0.00 C ATOM 373 CE1 TYR A 27 -3.192 -0.642 5.999 1.00 0.00 C ATOM 374 CE2 TYR A 27 -1.663 0.783 4.732 1.00 0.00 C ATOM 375 CZ TYR A 27 -2.066 0.212 5.957 1.00 0.00 C ATOM 376 OH TYR A 27 -1.342 0.459 7.085 1.00 0.00 O ATOM 0 H TYR A 27 -7.046 -0.799 2.817 1.00 0.00 H new ATOM 0 HA TYR A 27 -5.156 1.110 1.748 1.00 0.00 H new ATOM 0 HB2 TYR A 27 -4.471 -1.821 2.368 1.00 0.00 H new ATOM 0 HB3 TYR A 27 -3.422 -0.731 1.484 1.00 0.00 H new ATOM 0 HD1 TYR A 27 -4.749 -1.593 4.843 1.00 0.00 H new ATOM 0 HD2 TYR A 27 -2.039 0.895 2.612 1.00 0.00 H new ATOM 0 HE1 TYR A 27 -3.516 -1.065 6.938 1.00 0.00 H new ATOM 0 HE2 TYR A 27 -0.821 1.458 4.700 1.00 0.00 H new ATOM 0 HH TYR A 27 -0.603 1.066 6.873 1.00 0.00 H new ATOM 386 N CYS A 28 -6.610 -1.564 0.457 1.00 0.00 N ATOM 387 CA CYS A 28 -6.793 -2.449 -0.696 1.00 0.00 C ATOM 388 C CYS A 28 -8.233 -2.953 -0.890 1.00 0.00 C ATOM 389 O CYS A 28 -8.505 -3.695 -1.831 1.00 0.00 O ATOM 390 CB CYS A 28 -5.855 -3.649 -0.473 1.00 0.00 C ATOM 391 SG CYS A 28 -5.229 -4.537 -1.925 1.00 0.00 S ATOM 0 H CYS A 28 -7.152 -1.861 1.269 1.00 0.00 H new ATOM 0 HA CYS A 28 -6.566 -1.884 -1.600 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -4.995 -3.297 0.097 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -6.380 -4.369 0.155 1.00 0.00 H new